USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 LYS NZ :NH3+ 154:sc= 2.11 (180deg=-0.0844) USER MOD Set 1.2: A 31 SER OG : rot -119:sc= 0.58 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -1.45! USER MOD Set 2.2: A 22 ASN : amide:sc= 0.0739 X(o=-1.4,f=-1.5) USER MOD Set 2.3: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0.269 USER MOD Set 3.2: A 16 THR OG1 : rot 158:sc= 0.34 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0233 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.3) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.907 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 134:sc= -0.955 USER MOD Single : A 37 LYS NZ :NH3+ -146:sc= 1.3 (180deg=0.428) USER MOD Single : A 39 MET CE :methyl -127:sc= -6.87! (180deg=-10.2!) USER MOD Single : A 45 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-0.021) USER MOD Single : A 46 ASN : amide:sc= -0.0351 X(o=-0.035,f=-0.17) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.389 11.857 0.119 1.00 0.00 N ATOM 21 CA LYS A 2 -0.029 11.287 -1.223 1.00 0.00 C ATOM 22 C LYS A 2 0.919 10.081 -1.134 1.00 0.00 C ATOM 23 O LYS A 2 1.709 9.953 -0.217 1.00 0.00 O ATOM 24 CB LYS A 2 0.643 12.352 -2.101 1.00 0.00 C ATOM 25 CG LYS A 2 -0.287 13.551 -2.321 1.00 0.00 C ATOM 26 CD LYS A 2 -0.753 13.611 -3.780 1.00 0.00 C ATOM 27 CE LYS A 2 -2.123 12.938 -3.930 1.00 0.00 C ATOM 28 NZ LYS A 2 -3.213 13.872 -3.511 1.00 0.00 N ATOM 0 HA LYS A 2 -0.970 10.954 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.567 12.686 -1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.915 11.917 -3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.151 13.474 -1.660 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.232 14.473 -2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.812 14.649 -4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.025 13.116 -4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.274 12.634 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.159 12.033 -3.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.134 13.401 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.076 14.141 -2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.188 14.724 -4.107 1.00 0.00 H new ATOM 42 N LEU A 3 0.821 9.210 -2.112 1.00 0.00 N ATOM 43 CA LEU A 3 1.654 7.966 -2.218 1.00 0.00 C ATOM 44 C LEU A 3 3.141 8.236 -1.933 1.00 0.00 C ATOM 45 O LEU A 3 3.752 7.494 -1.186 1.00 0.00 O ATOM 46 CB LEU A 3 1.548 7.422 -3.648 1.00 0.00 C ATOM 47 CG LEU A 3 1.323 5.909 -3.680 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.483 5.426 -5.125 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.353 5.194 -2.801 1.00 0.00 C ATOM 0 H LEU A 3 0.161 9.319 -2.882 1.00 0.00 H new ATOM 0 HA LEU A 3 1.280 7.257 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.727 7.920 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.460 7.663 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 3 0.325 5.686 -3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.326 4.348 -5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.750 5.925 -5.759 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.487 5.661 -5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.177 4.119 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.357 5.410 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.259 5.544 -1.773 1.00 0.00 H new ATOM 61 N ASP A 4 3.701 9.274 -2.518 1.00 0.00 N ATOM 62 CA ASP A 4 5.145 9.613 -2.299 1.00 0.00 C ATOM 63 C ASP A 4 5.439 9.848 -0.813 1.00 0.00 C ATOM 64 O ASP A 4 6.412 9.325 -0.299 1.00 0.00 O ATOM 65 CB ASP A 4 5.540 10.862 -3.093 1.00 0.00 C ATOM 66 CG ASP A 4 7.068 10.942 -3.185 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.628 10.225 -4.003 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.650 11.715 -2.438 1.00 0.00 O ATOM 0 H ASP A 4 3.209 9.909 -3.147 1.00 0.00 H new ATOM 0 HA ASP A 4 5.732 8.764 -2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.106 10.824 -4.092 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.146 11.755 -2.608 1.00 0.00 H new ATOM 73 N GLU A 5 4.618 10.621 -0.133 1.00 0.00 N ATOM 74 CA GLU A 5 4.829 10.900 1.317 1.00 0.00 C ATOM 75 C GLU A 5 4.673 9.618 2.144 1.00 0.00 C ATOM 76 O GLU A 5 5.418 9.404 3.079 1.00 0.00 O ATOM 77 CB GLU A 5 3.908 12.043 1.734 1.00 0.00 C ATOM 78 CG GLU A 5 2.534 11.637 2.271 1.00 0.00 C ATOM 79 CD GLU A 5 1.730 12.913 2.544 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.315 13.561 1.593 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.536 13.228 3.707 1.00 0.00 O ATOM 0 H GLU A 5 3.798 11.075 -0.535 1.00 0.00 H new ATOM 0 HA GLU A 5 5.850 11.230 1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.415 12.631 2.499 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.761 12.697 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.014 11.008 1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.641 11.052 3.185 1.00 0.00 H new ATOM 88 N ILE A 6 3.728 8.781 1.784 1.00 0.00 N ATOM 89 CA ILE A 6 3.463 7.477 2.477 1.00 0.00 C ATOM 90 C ILE A 6 4.726 6.598 2.355 1.00 0.00 C ATOM 91 O ILE A 6 5.022 5.824 3.250 1.00 0.00 O ATOM 92 CB ILE A 6 2.289 6.772 1.775 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.025 7.649 1.849 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.034 5.376 2.356 1.00 0.00 C ATOM 95 CD1 ILE A 6 0.023 7.158 2.897 1.00 0.00 C ATOM 0 H ILE A 6 3.100 8.959 1.000 1.00 0.00 H new ATOM 0 HA ILE A 6 3.219 7.644 3.526 1.00 0.00 H new ATOM 0 HB ILE A 6 2.555 6.633 0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.313 8.674 2.081 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.543 7.666 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.198 4.912 1.834 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.926 4.762 2.232 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.797 5.461 3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.847 7.814 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.290 6.143 2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.492 7.167 3.881 1.00 0.00 H new ATOM 107 N ALA A 7 5.446 6.728 1.257 1.00 0.00 N ATOM 108 CA ALA A 7 6.691 5.940 1.011 1.00 0.00 C ATOM 109 C ALA A 7 7.818 6.470 1.902 1.00 0.00 C ATOM 110 O ALA A 7 8.473 5.689 2.565 1.00 0.00 O ATOM 111 CB ALA A 7 7.090 6.059 -0.463 1.00 0.00 C ATOM 0 H ALA A 7 5.207 7.371 0.502 1.00 0.00 H new ATOM 0 HA ALA A 7 6.511 4.892 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.998 5.484 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.286 5.672 -1.090 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.269 7.106 -0.708 1.00 0.00 H new ATOM 117 N ARG A 8 8.029 7.768 1.910 1.00 0.00 N ATOM 118 CA ARG A 8 9.104 8.390 2.747 1.00 0.00 C ATOM 119 C ARG A 8 8.760 8.287 4.245 1.00 0.00 C ATOM 120 O ARG A 8 9.649 8.129 5.062 1.00 0.00 O ATOM 121 CB ARG A 8 9.356 9.836 2.276 1.00 0.00 C ATOM 122 CG ARG A 8 8.423 10.868 2.927 1.00 0.00 C ATOM 123 CD ARG A 8 9.139 11.541 4.103 1.00 0.00 C ATOM 124 NE ARG A 8 8.253 12.580 4.704 1.00 0.00 N ATOM 125 CZ ARG A 8 8.571 13.846 4.617 1.00 0.00 C ATOM 126 NH1 ARG A 8 9.469 14.345 5.426 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.989 14.601 3.720 1.00 0.00 N ATOM 0 H ARG A 8 7.488 8.434 1.359 1.00 0.00 H new ATOM 0 HA ARG A 8 10.038 7.843 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.390 10.105 2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.236 9.882 1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.125 11.617 2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.512 10.381 3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.404 10.797 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.069 11.995 3.763 1.00 0.00 H new ATOM 0 HE ARG A 8 7.397 12.303 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.918 13.748 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.721 15.331 5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.291 14.202 3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.234 15.589 3.648 1.00 0.00 H new ATOM 141 N LEU A 9 7.491 8.367 4.594 1.00 0.00 N ATOM 142 CA LEU A 9 7.032 8.273 6.011 1.00 0.00 C ATOM 143 C LEU A 9 7.156 6.816 6.474 1.00 0.00 C ATOM 144 O LEU A 9 7.601 6.565 7.578 1.00 0.00 O ATOM 145 CB LEU A 9 5.566 8.715 6.099 1.00 0.00 C ATOM 146 CG LEU A 9 5.447 10.172 6.557 1.00 0.00 C ATOM 147 CD1 LEU A 9 3.970 10.577 6.594 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.035 10.335 7.962 1.00 0.00 C ATOM 0 H LEU A 9 6.733 8.498 3.924 1.00 0.00 H new ATOM 0 HA LEU A 9 7.642 8.916 6.645 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.090 8.598 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.031 8.069 6.795 1.00 0.00 H new ATOM 0 HG LEU A 9 5.994 10.804 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.885 11.614 6.920 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.539 10.473 5.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.433 9.933 7.290 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.944 11.375 8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.493 9.697 8.660 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.087 10.050 7.952 1.00 0.00 H new ATOM 160 N ALA A 10 6.770 5.876 5.636 1.00 0.00 N ATOM 161 CA ALA A 10 6.843 4.418 5.969 1.00 0.00 C ATOM 162 C ALA A 10 8.300 3.939 5.884 1.00 0.00 C ATOM 163 O ALA A 10 8.754 3.205 6.743 1.00 0.00 O ATOM 164 CB ALA A 10 6.002 3.613 4.975 1.00 0.00 C ATOM 0 H ALA A 10 6.396 6.070 4.707 1.00 0.00 H new ATOM 0 HA ALA A 10 6.461 4.270 6.979 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.060 2.553 5.224 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.964 3.942 5.027 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.382 3.770 3.966 1.00 0.00 H new ATOM 170 N GLY A 11 9.006 4.359 4.855 1.00 0.00 N ATOM 171 CA GLY A 11 10.433 3.977 4.643 1.00 0.00 C ATOM 172 C GLY A 11 10.656 3.119 3.392 1.00 0.00 C ATOM 173 O GLY A 11 11.492 2.232 3.428 1.00 0.00 O ATOM 0 H GLY A 11 8.632 4.973 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.036 4.882 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.789 3.431 5.517 1.00 0.00 H new ATOM 177 N VAL A 12 9.951 3.369 2.313 1.00 0.00 N ATOM 178 CA VAL A 12 10.129 2.573 1.047 1.00 0.00 C ATOM 179 C VAL A 12 10.220 3.509 -0.173 1.00 0.00 C ATOM 180 O VAL A 12 10.751 4.601 -0.063 1.00 0.00 O ATOM 181 CB VAL A 12 9.035 1.499 0.863 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.951 0.583 2.073 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.638 2.083 0.618 1.00 0.00 C ATOM 0 H VAL A 12 9.246 4.104 2.252 1.00 0.00 H new ATOM 0 HA VAL A 12 11.071 2.032 1.134 1.00 0.00 H new ATOM 0 HB VAL A 12 9.337 0.943 -0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.172 -0.162 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.908 0.082 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.713 1.172 2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.920 1.271 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.348 2.701 1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.652 2.692 -0.286 1.00 0.00 H new ATOM 193 N SER A 13 9.719 3.104 -1.323 1.00 0.00 N ATOM 194 CA SER A 13 9.754 3.936 -2.565 1.00 0.00 C ATOM 195 C SER A 13 8.313 4.259 -2.983 1.00 0.00 C ATOM 196 O SER A 13 7.362 3.689 -2.465 1.00 0.00 O ATOM 197 CB SER A 13 10.473 3.210 -3.718 1.00 0.00 C ATOM 198 OG SER A 13 11.158 2.040 -3.275 1.00 0.00 O ATOM 0 H SER A 13 9.272 2.196 -1.449 1.00 0.00 H new ATOM 0 HA SER A 13 10.308 4.850 -2.352 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.745 2.935 -4.482 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.185 3.890 -4.186 1.00 0.00 H new ATOM 0 HG SER A 13 11.598 1.610 -4.038 1.00 0.00 H new ATOM 204 N ARG A 14 8.166 5.173 -3.917 1.00 0.00 N ATOM 205 CA ARG A 14 6.832 5.605 -4.437 1.00 0.00 C ATOM 206 C ARG A 14 5.877 4.422 -4.653 1.00 0.00 C ATOM 207 O ARG A 14 4.792 4.430 -4.103 1.00 0.00 O ATOM 208 CB ARG A 14 7.018 6.366 -5.755 1.00 0.00 C ATOM 209 CG ARG A 14 6.081 7.574 -5.797 1.00 0.00 C ATOM 210 CD ARG A 14 4.639 7.114 -6.027 1.00 0.00 C ATOM 211 NE ARG A 14 3.762 8.314 -6.128 1.00 0.00 N ATOM 212 CZ ARG A 14 3.387 8.756 -7.296 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.528 8.075 -8.014 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.882 9.884 -7.731 1.00 0.00 N ATOM 0 H ARG A 14 8.952 5.654 -4.355 1.00 0.00 H new ATOM 0 HA ARG A 14 6.381 6.253 -3.686 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.053 6.694 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.812 5.706 -6.598 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.149 8.129 -4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.386 8.253 -6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.573 6.521 -6.939 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.311 6.475 -5.207 1.00 0.00 H new ATOM 0 HE ARG A 14 3.454 8.791 -5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.150 7.196 -7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.237 8.424 -8.927 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.549 10.402 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.601 10.247 -8.642 1.00 0.00 H new ATOM 228 N THR A 15 6.250 3.427 -5.427 1.00 0.00 N ATOM 229 CA THR A 15 5.347 2.260 -5.666 1.00 0.00 C ATOM 230 C THR A 15 5.422 1.203 -4.564 1.00 0.00 C ATOM 231 O THR A 15 4.414 0.585 -4.288 1.00 0.00 O ATOM 232 CB THR A 15 5.611 1.551 -6.997 1.00 0.00 C ATOM 233 OG1 THR A 15 6.683 2.134 -7.729 1.00 0.00 O ATOM 234 CG2 THR A 15 4.338 1.596 -7.833 1.00 0.00 C ATOM 0 H THR A 15 7.149 3.376 -5.906 1.00 0.00 H new ATOM 0 HA THR A 15 4.354 2.710 -5.680 1.00 0.00 H new ATOM 0 HB THR A 15 5.901 0.524 -6.776 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.811 1.644 -8.568 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.510 1.094 -8.785 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.533 1.092 -7.298 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.059 2.634 -8.015 1.00 0.00 H new ATOM 242 N THR A 16 6.561 0.989 -3.950 1.00 0.00 N ATOM 243 CA THR A 16 6.677 -0.038 -2.866 1.00 0.00 C ATOM 244 C THR A 16 5.678 0.275 -1.761 1.00 0.00 C ATOM 245 O THR A 16 5.067 -0.627 -1.223 1.00 0.00 O ATOM 246 CB THR A 16 8.069 -0.137 -2.243 1.00 0.00 C ATOM 247 OG1 THR A 16 9.065 0.474 -3.058 1.00 0.00 O ATOM 248 CG2 THR A 16 8.416 -1.608 -2.013 1.00 0.00 C ATOM 0 H THR A 16 7.426 1.489 -4.156 1.00 0.00 H new ATOM 0 HA THR A 16 6.472 -0.997 -3.342 1.00 0.00 H new ATOM 0 HB THR A 16 8.052 0.399 -1.294 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.838 0.714 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.409 -1.683 -1.569 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.683 -2.054 -1.341 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.404 -2.138 -2.965 1.00 0.00 H new ATOM 256 N ALA A 17 5.515 1.534 -1.448 1.00 0.00 N ATOM 257 CA ALA A 17 4.546 1.942 -0.390 1.00 0.00 C ATOM 258 C ALA A 17 3.158 1.617 -0.951 1.00 0.00 C ATOM 259 O ALA A 17 2.323 1.102 -0.232 1.00 0.00 O ATOM 260 CB ALA A 17 4.723 3.428 -0.078 1.00 0.00 C ATOM 0 H ALA A 17 6.019 2.305 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 17 4.698 1.416 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.014 3.724 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.739 3.608 0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.542 4.013 -0.980 1.00 0.00 H new ATOM 266 N SER A 18 2.956 1.901 -2.226 1.00 0.00 N ATOM 267 CA SER A 18 1.682 1.635 -2.965 1.00 0.00 C ATOM 268 C SER A 18 1.271 0.166 -2.801 1.00 0.00 C ATOM 269 O SER A 18 0.091 -0.136 -2.817 1.00 0.00 O ATOM 270 CB SER A 18 1.907 1.897 -4.457 1.00 0.00 C ATOM 271 OG SER A 18 0.682 2.302 -5.049 1.00 0.00 O ATOM 0 H SER A 18 3.673 2.332 -2.810 1.00 0.00 H new ATOM 0 HA SER A 18 0.903 2.285 -2.566 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.664 2.670 -4.593 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.280 0.996 -4.945 1.00 0.00 H new ATOM 0 HG SER A 18 0.821 2.472 -6.004 1.00 0.00 H new ATOM 277 N TYR A 19 2.235 -0.722 -2.639 1.00 0.00 N ATOM 278 CA TYR A 19 1.975 -2.181 -2.458 1.00 0.00 C ATOM 279 C TYR A 19 1.112 -2.293 -1.208 1.00 0.00 C ATOM 280 O TYR A 19 0.089 -2.949 -1.203 1.00 0.00 O ATOM 281 CB TYR A 19 3.285 -2.909 -2.162 1.00 0.00 C ATOM 282 CG TYR A 19 4.280 -2.851 -3.307 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.990 -2.211 -4.523 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.527 -3.454 -3.131 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.936 -2.177 -5.550 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.476 -3.420 -4.156 1.00 0.00 C ATOM 287 CZ TYR A 19 6.183 -2.782 -5.367 1.00 0.00 C ATOM 288 OH TYR A 19 7.118 -2.748 -6.379 1.00 0.00 O ATOM 0 H TYR A 19 3.225 -0.476 -2.626 1.00 0.00 H new ATOM 0 HA TYR A 19 1.512 -2.607 -3.348 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.741 -2.474 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.068 -3.952 -1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.028 -1.741 -4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.759 -3.948 -2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.705 -1.685 -6.483 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.439 -3.888 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 19 7.931 -3.213 -6.089 1.00 0.00 H new ATOM 298 N VAL A 20 1.561 -1.624 -0.173 1.00 0.00 N ATOM 299 CA VAL A 20 0.841 -1.615 1.124 1.00 0.00 C ATOM 300 C VAL A 20 -0.511 -0.889 0.988 1.00 0.00 C ATOM 301 O VAL A 20 -1.509 -1.367 1.496 1.00 0.00 O ATOM 302 CB VAL A 20 1.728 -0.963 2.190 1.00 0.00 C ATOM 303 CG1 VAL A 20 0.905 -0.448 3.376 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.747 -1.991 2.689 1.00 0.00 C ATOM 0 H VAL A 20 2.419 -1.072 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 20 0.627 -2.639 1.431 1.00 0.00 H new ATOM 0 HB VAL A 20 2.233 -0.110 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.570 0.007 4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.188 0.295 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.371 -1.279 3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.382 -1.535 3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.222 -2.844 3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.363 -2.327 1.855 1.00 0.00 H new ATOM 314 N ILE A 21 -0.531 0.247 0.317 1.00 0.00 N ATOM 315 CA ILE A 21 -1.771 1.060 0.114 1.00 0.00 C ATOM 316 C ILE A 21 -2.827 0.236 -0.636 1.00 0.00 C ATOM 317 O ILE A 21 -3.991 0.231 -0.270 1.00 0.00 O ATOM 318 CB ILE A 21 -1.457 2.325 -0.691 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.223 3.020 -0.111 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.645 3.283 -0.590 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.035 4.413 -0.707 1.00 0.00 C ATOM 0 H ILE A 21 0.299 0.654 -0.113 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.156 1.343 1.093 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.269 2.052 -1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.322 3.096 0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.663 2.416 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.432 4.188 -1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.536 2.801 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.814 3.544 0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.850 4.878 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.090 4.333 -1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.910 5.024 -0.487 1.00 0.00 H new ATOM 333 N ASN A 22 -2.396 -0.447 -1.671 1.00 0.00 N ATOM 334 CA ASN A 22 -3.284 -1.305 -2.511 1.00 0.00 C ATOM 335 C ASN A 22 -3.481 -2.692 -1.874 1.00 0.00 C ATOM 336 O ASN A 22 -4.403 -3.392 -2.252 1.00 0.00 O ATOM 337 CB ASN A 22 -2.619 -1.499 -3.877 1.00 0.00 C ATOM 338 CG ASN A 22 -2.951 -0.336 -4.816 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.825 -0.440 -5.654 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.277 0.776 -4.707 1.00 0.00 N ATOM 0 H ASN A 22 -1.423 -0.441 -1.977 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.254 -0.817 -2.602 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.539 -1.574 -3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.955 -2.437 -4.320 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.483 1.560 -5.326 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.544 0.861 -4.003 1.00 0.00 H new ATOM 347 N GLY A 23 -2.635 -3.092 -0.945 1.00 0.00 N ATOM 348 CA GLY A 23 -2.734 -4.428 -0.280 1.00 0.00 C ATOM 349 C GLY A 23 -2.157 -5.511 -1.206 1.00 0.00 C ATOM 350 O GLY A 23 -2.515 -6.668 -1.078 1.00 0.00 O ATOM 0 H GLY A 23 -1.856 -2.523 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.190 -4.416 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.775 -4.652 -0.046 1.00 0.00 H new ATOM 354 N LYS A 24 -1.281 -5.144 -2.123 1.00 0.00 N ATOM 355 CA LYS A 24 -0.636 -6.077 -3.096 1.00 0.00 C ATOM 356 C LYS A 24 0.797 -6.465 -2.689 1.00 0.00 C ATOM 357 O LYS A 24 1.502 -7.052 -3.489 1.00 0.00 O ATOM 358 CB LYS A 24 -0.553 -5.332 -4.421 1.00 0.00 C ATOM 359 CG LYS A 24 -1.810 -5.515 -5.277 1.00 0.00 C ATOM 360 CD LYS A 24 -1.834 -4.433 -6.363 1.00 0.00 C ATOM 361 CE LYS A 24 -3.059 -4.597 -7.272 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.272 -4.015 -6.625 1.00 0.00 N ATOM 0 H LYS A 24 -0.976 -4.177 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.225 -6.993 -3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.400 -4.270 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.316 -5.683 -4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.815 -6.506 -5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.703 -5.445 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.850 -3.447 -5.899 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.923 -4.490 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.878 -4.105 -8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.224 -5.654 -7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.092 -4.134 -7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.453 -4.502 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.118 -3.002 -6.446 1.00 0.00 H new ATOM 376 N ALA A 25 1.226 -6.146 -1.489 1.00 0.00 N ATOM 377 CA ALA A 25 2.605 -6.466 -0.985 1.00 0.00 C ATOM 378 C ALA A 25 3.096 -7.866 -1.390 1.00 0.00 C ATOM 379 O ALA A 25 4.113 -7.967 -2.057 1.00 0.00 O ATOM 380 CB ALA A 25 2.636 -6.327 0.540 1.00 0.00 C ATOM 0 H ALA A 25 0.649 -5.654 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 25 3.285 -5.753 -1.452 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.636 -6.559 0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.376 -5.306 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.918 -7.017 0.983 1.00 0.00 H new ATOM 386 N LYS A 26 2.387 -8.904 -0.998 1.00 0.00 N ATOM 387 CA LYS A 26 2.749 -10.316 -1.326 1.00 0.00 C ATOM 388 C LYS A 26 2.860 -10.504 -2.851 1.00 0.00 C ATOM 389 O LYS A 26 3.701 -11.256 -3.308 1.00 0.00 O ATOM 390 CB LYS A 26 1.681 -11.260 -0.755 1.00 0.00 C ATOM 391 CG LYS A 26 2.240 -12.105 0.399 1.00 0.00 C ATOM 392 CD LYS A 26 1.521 -11.747 1.706 1.00 0.00 C ATOM 393 CE LYS A 26 1.751 -12.827 2.774 1.00 0.00 C ATOM 394 NZ LYS A 26 2.929 -12.494 3.629 1.00 0.00 N ATOM 0 H LYS A 26 1.537 -8.819 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 26 3.716 -10.549 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.830 -10.678 -0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.314 -11.916 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.110 -13.165 0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.311 -11.930 0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.882 -10.786 2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.453 -11.637 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.861 -12.923 3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.908 -13.792 2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.820 -12.943 4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.797 -12.844 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.992 -11.463 3.747 1.00 0.00 H new ATOM 408 N GLN A 27 2.027 -9.828 -3.614 1.00 0.00 N ATOM 409 CA GLN A 27 2.028 -9.913 -5.114 1.00 0.00 C ATOM 410 C GLN A 27 3.375 -9.457 -5.685 1.00 0.00 C ATOM 411 O GLN A 27 3.886 -10.042 -6.621 1.00 0.00 O ATOM 412 CB GLN A 27 1.004 -8.942 -5.713 1.00 0.00 C ATOM 413 CG GLN A 27 -0.379 -9.131 -5.086 1.00 0.00 C ATOM 414 CD GLN A 27 -1.478 -9.212 -6.152 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.286 -9.742 -7.229 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.656 -8.708 -5.906 1.00 0.00 N ATOM 0 H GLN A 27 1.319 -9.196 -3.241 1.00 0.00 H new ATOM 0 HA GLN A 27 1.807 -10.951 -5.361 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.339 -7.916 -5.557 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.941 -9.096 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.386 -10.041 -4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.588 -8.302 -4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.841 -8.258 -5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.392 -8.764 -6.610 1.00 0.00 H new ATOM 425 N TYR A 28 3.913 -8.406 -5.117 1.00 0.00 N ATOM 426 CA TYR A 28 5.202 -7.810 -5.548 1.00 0.00 C ATOM 427 C TYR A 28 6.373 -8.539 -4.871 1.00 0.00 C ATOM 428 O TYR A 28 6.759 -9.598 -5.337 1.00 0.00 O ATOM 429 CB TYR A 28 5.080 -6.328 -5.172 1.00 0.00 C ATOM 430 CG TYR A 28 3.962 -5.660 -5.942 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.954 -5.689 -7.340 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.936 -5.000 -5.256 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.930 -5.062 -8.053 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.911 -4.372 -5.969 1.00 0.00 C ATOM 435 CZ TYR A 28 1.908 -4.402 -7.366 1.00 0.00 C ATOM 436 OH TYR A 28 0.899 -3.779 -8.069 1.00 0.00 O ATOM 0 H TYR A 28 3.482 -7.918 -4.332 1.00 0.00 H new ATOM 0 HA TYR A 28 5.405 -7.909 -6.614 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.894 -6.235 -4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.022 -5.819 -5.377 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.744 -6.199 -7.871 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.936 -4.976 -4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.928 -5.087 -9.133 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.120 -3.863 -5.439 1.00 0.00 H new ATOM 0 HH TYR A 28 0.752 -4.249 -8.916 1.00 0.00 H new ATOM 446 N ARG A 29 6.921 -8.003 -3.801 1.00 0.00 N ATOM 447 CA ARG A 29 8.058 -8.636 -3.065 1.00 0.00 C ATOM 448 C ARG A 29 8.209 -8.065 -1.646 1.00 0.00 C ATOM 449 O ARG A 29 9.305 -7.955 -1.121 1.00 0.00 O ATOM 450 CB ARG A 29 9.355 -8.518 -3.881 1.00 0.00 C ATOM 451 CG ARG A 29 9.671 -9.854 -4.557 1.00 0.00 C ATOM 452 CD ARG A 29 10.894 -10.504 -3.902 1.00 0.00 C ATOM 453 NE ARG A 29 11.302 -11.713 -4.677 1.00 0.00 N ATOM 454 CZ ARG A 29 10.954 -12.909 -4.278 1.00 0.00 C ATOM 455 NH1 ARG A 29 9.735 -13.335 -4.492 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.830 -13.668 -3.668 1.00 0.00 N ATOM 0 H ARG A 29 6.611 -7.119 -3.397 1.00 0.00 H new ATOM 0 HA ARG A 29 7.837 -9.696 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.251 -7.736 -4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.179 -8.227 -3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.812 -10.520 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.859 -9.697 -5.619 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.718 -9.792 -3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.662 -10.781 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 29 11.857 -11.605 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.061 -12.735 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.459 -14.267 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.777 -13.325 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.565 -14.602 -3.354 1.00 0.00 H new ATOM 470 N VAL A 30 7.105 -7.723 -1.030 1.00 0.00 N ATOM 471 CA VAL A 30 7.103 -7.171 0.357 1.00 0.00 C ATOM 472 C VAL A 30 6.082 -7.995 1.166 1.00 0.00 C ATOM 473 O VAL A 30 5.318 -7.470 1.949 1.00 0.00 O ATOM 474 CB VAL A 30 6.809 -5.652 0.331 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.453 -4.952 -0.864 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.326 -5.324 0.227 1.00 0.00 C ATOM 0 H VAL A 30 6.177 -7.807 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 30 8.077 -7.259 0.839 1.00 0.00 H new ATOM 0 HB VAL A 30 7.221 -5.302 1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.215 -3.889 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.534 -5.084 -0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.069 -5.384 -1.789 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.193 -4.242 0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.923 -5.751 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.799 -5.744 1.084 1.00 0.00 H new ATOM 486 N SER A 31 6.090 -9.296 0.946 1.00 0.00 N ATOM 487 CA SER A 31 5.194 -10.302 1.600 1.00 0.00 C ATOM 488 C SER A 31 4.755 -9.903 3.015 1.00 0.00 C ATOM 489 O SER A 31 3.574 -9.928 3.313 1.00 0.00 O ATOM 490 CB SER A 31 5.916 -11.655 1.578 1.00 0.00 C ATOM 491 OG SER A 31 5.037 -12.703 1.980 1.00 0.00 O ATOM 0 H SER A 31 6.737 -9.725 0.285 1.00 0.00 H new ATOM 0 HA SER A 31 4.261 -10.361 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.293 -11.855 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.779 -11.623 2.243 1.00 0.00 H new ATOM 0 HG SER A 31 5.390 -13.135 2.785 1.00 0.00 H new ATOM 497 N ASP A 32 5.691 -9.537 3.852 1.00 0.00 N ATOM 498 CA ASP A 32 5.384 -9.118 5.257 1.00 0.00 C ATOM 499 C ASP A 32 6.308 -8.010 5.767 1.00 0.00 C ATOM 500 O ASP A 32 5.840 -7.122 6.456 1.00 0.00 O ATOM 501 CB ASP A 32 5.449 -10.323 6.198 1.00 0.00 C ATOM 502 CG ASP A 32 4.076 -10.541 6.844 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.738 -9.792 7.747 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.381 -11.453 6.424 1.00 0.00 O ATOM 0 H ASP A 32 6.683 -9.510 3.615 1.00 0.00 H new ATOM 0 HA ASP A 32 4.373 -8.711 5.245 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.748 -11.214 5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.203 -10.157 6.968 1.00 0.00 H new ATOM 509 N LYS A 33 7.577 -8.070 5.436 1.00 0.00 N ATOM 510 CA LYS A 33 8.608 -7.068 5.854 1.00 0.00 C ATOM 511 C LYS A 33 8.065 -5.636 5.759 1.00 0.00 C ATOM 512 O LYS A 33 8.010 -4.945 6.763 1.00 0.00 O ATOM 513 CB LYS A 33 9.829 -7.213 4.946 1.00 0.00 C ATOM 514 CG LYS A 33 10.564 -8.530 5.219 1.00 0.00 C ATOM 515 CD LYS A 33 10.393 -9.472 4.023 1.00 0.00 C ATOM 516 CE LYS A 33 11.739 -9.696 3.325 1.00 0.00 C ATOM 517 NZ LYS A 33 12.516 -10.766 4.019 1.00 0.00 N ATOM 0 H LYS A 33 7.958 -8.819 4.858 1.00 0.00 H new ATOM 0 HA LYS A 33 8.879 -7.256 6.893 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.517 -7.176 3.902 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.507 -6.374 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.622 -8.338 5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.171 -8.997 6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.986 -10.426 4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.676 -9.050 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.574 -9.975 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.311 -8.768 3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.425 -10.905 3.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.690 -10.485 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.975 -11.654 4.002 1.00 0.00 H new ATOM 531 N THR A 34 7.664 -5.200 4.583 1.00 0.00 N ATOM 532 CA THR A 34 7.113 -3.817 4.426 1.00 0.00 C ATOM 533 C THR A 34 5.645 -3.778 4.858 1.00 0.00 C ATOM 534 O THR A 34 5.153 -2.706 5.140 1.00 0.00 O ATOM 535 CB THR A 34 7.299 -3.272 3.001 1.00 0.00 C ATOM 536 OG1 THR A 34 8.073 -2.087 3.082 1.00 0.00 O ATOM 537 CG2 THR A 34 5.973 -2.951 2.290 1.00 0.00 C ATOM 0 H THR A 34 7.696 -5.748 3.723 1.00 0.00 H new ATOM 0 HA THR A 34 7.683 -3.158 5.081 1.00 0.00 H new ATOM 0 HB THR A 34 7.790 -4.048 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.776 -2.108 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.179 -2.571 1.289 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.371 -3.857 2.217 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.428 -2.198 2.859 1.00 0.00 H new ATOM 545 N VAL A 35 4.956 -4.899 4.917 1.00 0.00 N ATOM 546 CA VAL A 35 3.527 -4.908 5.341 1.00 0.00 C ATOM 547 C VAL A 35 3.516 -4.270 6.733 1.00 0.00 C ATOM 548 O VAL A 35 3.008 -3.182 6.883 1.00 0.00 O ATOM 549 CB VAL A 35 3.003 -6.354 5.343 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.512 -6.409 5.653 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.191 -6.953 3.955 1.00 0.00 C ATOM 0 H VAL A 35 5.335 -5.817 4.685 1.00 0.00 H new ATOM 0 HA VAL A 35 2.872 -4.353 4.670 1.00 0.00 H new ATOM 0 HB VAL A 35 3.556 -6.903 6.105 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.177 -7.446 5.646 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.329 -5.975 6.636 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.963 -5.845 4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.822 -7.979 3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.636 -6.363 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.250 -6.947 3.696 1.00 0.00 H new ATOM 561 N GLU A 36 4.074 -4.900 7.732 1.00 0.00 N ATOM 562 CA GLU A 36 4.083 -4.280 9.097 1.00 0.00 C ATOM 563 C GLU A 36 4.778 -2.898 9.104 1.00 0.00 C ATOM 564 O GLU A 36 4.416 -2.044 9.895 1.00 0.00 O ATOM 565 CB GLU A 36 4.719 -5.249 10.106 1.00 0.00 C ATOM 566 CG GLU A 36 6.175 -5.572 9.721 1.00 0.00 C ATOM 567 CD GLU A 36 6.547 -7.021 10.068 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.500 -7.370 11.238 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.880 -7.767 9.160 1.00 0.00 O ATOM 0 H GLU A 36 4.523 -5.813 7.667 1.00 0.00 H new ATOM 0 HA GLU A 36 3.051 -4.099 9.397 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.692 -4.810 11.103 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.137 -6.170 10.147 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.314 -5.407 8.653 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.848 -4.889 10.239 1.00 0.00 H new ATOM 576 N LYS A 37 5.750 -2.682 8.241 1.00 0.00 N ATOM 577 CA LYS A 37 6.498 -1.385 8.144 1.00 0.00 C ATOM 578 C LYS A 37 5.619 -0.286 7.516 1.00 0.00 C ATOM 579 O LYS A 37 5.183 0.635 8.185 1.00 0.00 O ATOM 580 CB LYS A 37 7.743 -1.628 7.273 1.00 0.00 C ATOM 581 CG LYS A 37 8.681 -0.419 7.294 1.00 0.00 C ATOM 582 CD LYS A 37 9.446 -0.338 5.970 1.00 0.00 C ATOM 583 CE LYS A 37 10.787 0.366 6.200 1.00 0.00 C ATOM 584 NZ LYS A 37 11.720 0.111 5.063 1.00 0.00 N ATOM 0 H LYS A 37 6.066 -3.385 7.573 1.00 0.00 H new ATOM 0 HA LYS A 37 6.783 -1.046 9.140 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.274 -2.509 7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.437 -1.836 6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.109 0.495 7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.381 -0.504 8.125 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.612 -1.339 5.571 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.859 0.207 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.626 1.438 6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.234 0.013 7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.695 0.058 5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.470 -0.788 4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.646 0.885 4.373 1.00 0.00 H new ATOM 598 N VAL A 38 5.380 -0.407 6.234 1.00 0.00 N ATOM 599 CA VAL A 38 4.562 0.539 5.418 1.00 0.00 C ATOM 600 C VAL A 38 3.074 0.488 5.784 1.00 0.00 C ATOM 601 O VAL A 38 2.452 1.535 5.725 1.00 0.00 O ATOM 602 CB VAL A 38 4.795 0.186 3.940 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.935 1.005 2.978 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.258 0.423 3.570 1.00 0.00 C ATOM 0 H VAL A 38 5.749 -1.183 5.685 1.00 0.00 H new ATOM 0 HA VAL A 38 4.872 1.564 5.620 1.00 0.00 H new ATOM 0 HB VAL A 38 4.518 -0.863 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.150 0.705 1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.881 0.831 3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.160 2.064 3.101 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.414 0.170 2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.509 1.471 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.897 -0.203 4.193 1.00 0.00 H new ATOM 614 N MET A 39 2.500 -0.648 6.150 1.00 0.00 N ATOM 615 CA MET A 39 1.038 -0.670 6.507 1.00 0.00 C ATOM 616 C MET A 39 0.808 0.202 7.745 1.00 0.00 C ATOM 617 O MET A 39 -0.222 0.841 7.855 1.00 0.00 O ATOM 618 CB MET A 39 0.496 -2.073 6.799 1.00 0.00 C ATOM 619 CG MET A 39 0.676 -3.032 5.614 1.00 0.00 C ATOM 620 SD MET A 39 -0.879 -3.225 4.707 1.00 0.00 S ATOM 621 CE MET A 39 -0.175 -3.980 3.221 1.00 0.00 C ATOM 0 H MET A 39 2.977 -1.547 6.215 1.00 0.00 H new ATOM 0 HA MET A 39 0.504 -0.291 5.636 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.005 -2.481 7.673 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.563 -2.005 7.049 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.448 -2.651 4.945 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.016 -4.003 5.974 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.497 -3.422 2.342 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.913 -3.961 3.284 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.516 -5.012 3.141 1.00 0.00 H new ATOM 631 N ALA A 40 1.769 0.224 8.643 1.00 0.00 N ATOM 632 CA ALA A 40 1.688 1.042 9.891 1.00 0.00 C ATOM 633 C ALA A 40 1.483 2.522 9.533 1.00 0.00 C ATOM 634 O ALA A 40 0.900 3.236 10.319 1.00 0.00 O ATOM 635 CB ALA A 40 2.995 0.906 10.680 1.00 0.00 C ATOM 0 H ALA A 40 2.633 -0.311 8.555 1.00 0.00 H new ATOM 0 HA ALA A 40 0.850 0.687 10.491 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.935 1.503 11.590 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.155 -0.140 10.942 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.827 1.258 10.070 1.00 0.00 H new ATOM 641 N VAL A 41 1.946 2.964 8.380 1.00 0.00 N ATOM 642 CA VAL A 41 1.803 4.377 7.929 1.00 0.00 C ATOM 643 C VAL A 41 0.490 4.503 7.141 1.00 0.00 C ATOM 644 O VAL A 41 -0.303 5.378 7.432 1.00 0.00 O ATOM 645 CB VAL A 41 3.072 4.709 7.115 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.783 5.280 5.727 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.934 5.699 7.904 1.00 0.00 C ATOM 0 H VAL A 41 2.437 2.369 7.712 1.00 0.00 H new ATOM 0 HA VAL A 41 1.733 5.097 8.744 1.00 0.00 H new ATOM 0 HB VAL A 41 3.597 3.767 6.958 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.723 5.488 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.208 4.557 5.149 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.211 6.203 5.825 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.831 5.936 7.332 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.367 6.612 8.084 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.218 5.254 8.858 1.00 0.00 H new ATOM 657 N VAL A 42 0.252 3.653 6.167 1.00 0.00 N ATOM 658 CA VAL A 42 -1.011 3.720 5.359 1.00 0.00 C ATOM 659 C VAL A 42 -2.232 3.609 6.282 1.00 0.00 C ATOM 660 O VAL A 42 -3.194 4.328 6.083 1.00 0.00 O ATOM 661 CB VAL A 42 -1.017 2.611 4.293 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.312 2.634 3.473 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.167 2.805 3.341 1.00 0.00 C ATOM 0 H VAL A 42 0.889 2.905 5.894 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.059 4.681 4.847 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.942 1.653 4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.285 1.838 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.165 2.483 4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.408 3.597 2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.160 2.018 2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.086 3.776 2.853 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.099 2.759 3.905 1.00 0.00 H new ATOM 673 N ARG A 43 -2.194 2.737 7.264 1.00 0.00 N ATOM 674 CA ARG A 43 -3.331 2.569 8.200 1.00 0.00 C ATOM 675 C ARG A 43 -3.299 3.601 9.342 1.00 0.00 C ATOM 676 O ARG A 43 -4.328 3.853 9.943 1.00 0.00 O ATOM 677 CB ARG A 43 -3.322 1.140 8.744 1.00 0.00 C ATOM 678 CG ARG A 43 -3.808 0.152 7.677 1.00 0.00 C ATOM 679 CD ARG A 43 -4.956 -0.697 8.228 1.00 0.00 C ATOM 680 NE ARG A 43 -4.400 -1.899 8.912 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.630 -3.093 8.432 1.00 0.00 C ATOM 682 NH1 ARG A 43 -3.869 -3.558 7.474 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.619 -3.805 8.911 1.00 0.00 N ATOM 0 H ARG A 43 -1.400 2.125 7.452 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.259 2.745 7.655 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.314 0.873 9.062 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.962 1.076 9.624 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.140 0.695 6.792 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.986 -0.493 7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.553 -0.111 8.927 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.620 -1.000 7.418 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.839 -1.790 9.757 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.105 -2.990 7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.040 -4.488 7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.206 -3.427 9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.803 -4.737 8.540 1.00 0.00 H new ATOM 697 N GLU A 44 -2.161 4.193 9.628 1.00 0.00 N ATOM 698 CA GLU A 44 -2.033 5.218 10.711 1.00 0.00 C ATOM 699 C GLU A 44 -2.724 6.479 10.188 1.00 0.00 C ATOM 700 O GLU A 44 -3.546 7.078 10.857 1.00 0.00 O ATOM 701 CB GLU A 44 -0.539 5.463 10.996 1.00 0.00 C ATOM 702 CG GLU A 44 -0.196 6.916 11.357 1.00 0.00 C ATOM 703 CD GLU A 44 -0.599 7.251 12.799 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.066 6.771 13.703 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.562 7.980 12.977 1.00 0.00 O ATOM 0 H GLU A 44 -1.288 3.999 9.137 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.493 4.901 11.647 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.226 4.814 11.814 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.039 5.172 10.119 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.874 7.080 11.231 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.705 7.592 10.670 1.00 0.00 H new ATOM 712 N HIS A 45 -2.369 6.848 8.983 1.00 0.00 N ATOM 713 CA HIS A 45 -2.929 8.043 8.300 1.00 0.00 C ATOM 714 C HIS A 45 -4.274 7.701 7.638 1.00 0.00 C ATOM 715 O HIS A 45 -5.038 8.597 7.331 1.00 0.00 O ATOM 716 CB HIS A 45 -1.876 8.459 7.275 1.00 0.00 C ATOM 717 CG HIS A 45 -0.583 8.775 7.987 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.405 9.890 8.791 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.610 8.099 8.027 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.852 9.845 9.270 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.516 8.774 8.836 1.00 0.00 N ATOM 0 H HIS A 45 -1.682 6.342 8.425 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.136 8.858 8.994 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.720 7.659 6.552 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.219 9.330 6.717 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.815 7.176 7.505 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.273 10.590 9.929 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.477 8.508 9.050 1.00 0.00 H new ATOM 729 N ASN A 46 -4.547 6.428 7.423 1.00 0.00 N ATOM 730 CA ASN A 46 -5.811 5.933 6.787 1.00 0.00 C ATOM 731 C ASN A 46 -5.870 6.425 5.337 1.00 0.00 C ATOM 732 O ASN A 46 -6.868 6.928 4.846 1.00 0.00 O ATOM 733 CB ASN A 46 -7.007 6.426 7.596 1.00 0.00 C ATOM 734 CG ASN A 46 -8.297 5.699 7.192 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.354 4.485 7.166 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.356 6.394 6.868 1.00 0.00 N ATOM 0 H ASN A 46 -3.906 5.677 7.679 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.834 4.843 6.778 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.818 6.271 8.658 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.131 7.499 7.448 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.216 5.917 6.598 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.322 7.413 6.886 1.00 0.00 H new ATOM 743 N TYR A 47 -4.757 6.261 4.673 1.00 0.00 N ATOM 744 CA TYR A 47 -4.607 6.674 3.250 1.00 0.00 C ATOM 745 C TYR A 47 -5.207 5.622 2.309 1.00 0.00 C ATOM 746 O TYR A 47 -4.869 4.454 2.376 1.00 0.00 O ATOM 747 CB TYR A 47 -3.130 6.896 2.908 1.00 0.00 C ATOM 748 CG TYR A 47 -3.019 7.478 1.517 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.778 8.601 1.171 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.166 6.892 0.577 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.686 9.141 -0.116 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.069 7.432 -0.712 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.830 8.557 -1.058 1.00 0.00 C ATOM 754 OH TYR A 47 -2.744 9.095 -2.325 1.00 0.00 O ATOM 0 H TYR A 47 -3.918 5.843 5.075 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.147 7.611 3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.675 7.570 3.634 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.587 5.953 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.436 9.052 1.899 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.582 6.024 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.274 10.007 -0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.409 6.982 -1.438 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.106 8.576 -2.858 1.00 0.00 H new